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40 #ifndef BASISSET_HEADER
41 #define BASISSET_HEADER
47 #define MAX_NO_OF_ATOM_TYPES 100
49 #ifndef BASIS_FUNC_POLY_MAX_DEGREE
50 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
52 #if BASIS_FUNC_POLY_MAX_DEGREE<6
53 #define MAX_NO_OF_SHELLS_PER_ATOM 44
55 #define MAX_NO_OF_SHELLS_PER_ATOM 88
58 #define MAX_NO_OF_CONTR 44
76 std::vector<basisset_atom_struct>
atoms;
80 void write_to_buffer (
char * dataBuffer,
size_t const bufferSize )
const;
Code for representing basis set information for Gaussian basis sets, and for parsing a text file spec...
Definition of the main floating-point datatype used; the ergo_real type.
#define MAX_NO_OF_ATOM_TYPES
Definition: basisset.h:47
int read_basisset_file(basisset_info &result, const char *fileName, int dirc, const char *dirv[], int print_raw)
Definition: basisset.cc:115
ergo_real coeffList[MAX_NO_OF_CONTR]
Definition: basisset.h:66
Memory allocation/deallocation routines.
#define LOG_CAT_ERROR
Definition: output.h:47
#define LOG_CAT_WARNING
Definition: output.h:48
double ergo_real
Definition: realtype.h:69
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Definition: basisset.cc:64
void clear()
Definition: basisset.cc:60
static void remove_zeros(basisset_atom_struct *currAtom, int shellBaseIndex, int noOfShellsCurrBatch)
Definition: basisset.cc:82
Definition: basisset.h:75
Constant determining which kinds of Gaussian basis functions are allowed; s, p, d,...
#define MAX_NO_OF_SHELLS_PER_ATOM
Definition: basisset.h:53
Definition: basisset.h:61
int contrCount
Definition: basisset.h:63
ergo_real exponentList[MAX_NO_OF_CONTR]
Definition: basisset.h:65
int noOfShells
Definition: basisset.h:71
int shell_ID
Definition: basisset.h:64
int read_basisset_file(basisset_info &result, const char *fileName, int dirc, const char *dirv[], int print_raw)
Definition: basisset.cc:115
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Definition: basisset.cc:74
#define LOG_CAT_INFO
Definition: output.h:49
size_t get_size() const
Definition: basisset.cc:70
#define LOG_AREA_INTEGRALS
Definition: output.h:60
int type
Definition: basisset.h:62
#define MAX_NO_OF_CONTR
Definition: basisset.h:58
basisset_shell_struct shells[MAX_NO_OF_SHELLS_PER_ATOM]
Definition: basisset.h:72
std::vector< basisset_atom_struct > atoms
Definition: basisset.h:76
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
basisset_info()
Definition: basisset.cc:55
Definition: basisset.h:70
Functionality for writing output messages to a text file.